(2S)-2-[[2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]acetyl]-[(3-bromophenyl)methyl]amino]-N-cyclohexylpropanamide

C32H36BrN3O6S — CID 100563118

About (2S)-2-[[2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]acetyl]-[(3-bromophenyl)methyl]amino]-N-cyclohexylpropanamide

(2S)-2-[[2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]acetyl]-[(3-bromophenyl)methyl]amino]-N-cyclohexylpropanamide (PubChem CID 100563118) has the molecular formula C32H36BrN3O6S and a molecular weight of 670.63 g/mol. Its IUPAC name is (2S)-2-[[2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]acetyl]-[(3-bromophenyl)methyl]amino]-N-cyclohexylpropanamide.

Molecular Properties

• Compound Name: (2S)-2-[[2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]acetyl]-[(3-bromophenyl)methyl]amino]-N-cyclohexylpropanamide
• PubChem CID: 100563118
• Molecular Formula: C32H36BrN3O6S
• Molecular Weight: 670.63 g/mol
• Exact Mass: 669.15
• IUPAC Name: (2S)-2-[[2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]acetyl]-[(3-bromophenyl)methyl]amino]-N-cyclohexylpropanamide
• SMILES: C[C@@H](C(=O)NC1CCCCC1)N(Cc1cccc(Br)c1)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C32H36BrN3O6S/c1-23(32(38)34-26-11-4-2-5-12-26)35(21-24-9-8-10-25(33)19-24)31(37)22-36(43(39,40)28-13-6-3-7-14-28)27-15-16-29-30(20-27)42-18-17-41-29/h3,6-10,13-16,19-20,23,26H,2,4-5,11-12,17-18,21-22H2,1H3,(H,34,38)/t23-/m0/s1
• InChIKey: BEHHYIKRFRFNBE-QHCPKHFHSA-N
• XLogP: 5.28
• TPSA: 105.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	670.63
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]acetyl]-[(3-bromophenyl)methyl]amino]-N-cyclohexylpropanamide?

The IUPAC name of (2S)-2-[[2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]acetyl]-[(3-bromophenyl)methyl]amino]-N-cyclohexylpropanamide (CID 100563118) is (2S)-2-[[2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]acetyl]-[(3-bromophenyl)methyl]amino]-N-cyclohexylpropanamide.

What is the SMILES notation for (2S)-2-[[2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]acetyl]-[(3-bromophenyl)methyl]amino]-N-cyclohexylpropanamide?

The canonical SMILES for (2S)-2-[[2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]acetyl]-[(3-bromophenyl)methyl]amino]-N-cyclohexylpropanamide is C[C@@H](C(=O)NC1CCCCC1)N(Cc1cccc(Br)c1)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)c1ccccc1.

What is the InChIKey of (2S)-2-[[2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]acetyl]-[(3-bromophenyl)methyl]amino]-N-cyclohexylpropanamide?

The InChIKey is BEHHYIKRFRFNBE-QHCPKHFHSA-N. The full InChI is InChI=1S/C32H36BrN3O6S/c1-23(32(38)34-26-11-4-2-5-12-26)35(21-24-9-8-10-25(33)19-24)31(37)22-36(43(39,40)28-13-6-3-7-14-28)27-15-16-29-30(20-27)42-18-17-41-29/h3,6-10,13-16,19-20,23,26H,2,4-5,11-12,17-18,21-22H2,1H3,(H,34,38)/t23-/m0/s1.

What are the key properties of (2S)-2-[[2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]acetyl]-[(3-bromophenyl)methyl]amino]-N-cyclohexylpropanamide?

(2S)-2-[[2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]acetyl]-[(3-bromophenyl)methyl]amino]-N-cyclohexylpropanamide has a molecular weight of 670.63 g/mol, XLogP of 5.28, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]acetyl]-[(3-bromophenyl)methyl]amino]-N-cyclohexylpropanamide is sourced from PubChem (CID 100563118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).